N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

About N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155522612) has the molecular formula C28H27Cl2F3N6O5 and a molecular weight of 655.46 g/mol. Its IUPAC name is N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID	155522612
Molecular Formula	C28H27Cl2F3N6O5
Molecular Weight	655.46 g/mol
Exact Mass	654.14
IUPAC Name	N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILES	C/C=C/C(=O)Nc1cccc(N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChI	InChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-5-22(35)30-17-6-3-7-18(14-17)34-12-10-16(11-13-34)31-26(37)24-21(15-29-33-24)32-25(36)23-19(27)8-4-9-20(23)28;3-2(4,5)1(6)7/h2-9,14-16H,10-13H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)/b5-2+;
InChIKey	XRLAODJEODESAM-DPZBITMOSA-N
XLogP	5.52
TPSA	156.52 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155522612) is N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C/C=C/C(=O)Nc1cccc(N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XRLAODJEODESAM-DPZBITMOSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-5-22(35)30-17-6-3-7-18(14-17)34-12-10-16(11-13-34)31-26(37)24-21(15-29-33-24)32-25(36)23-19(27)8-4-9-20(23)28;3-2(4,5)1(6)7/h2-9,14-16H,10-13H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)/b5-2+;.

What are the key properties of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 655.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]piperidin-4-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155522612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).